First-principles study of electronic and optical properties of lead-free halide double perovskite Cs2RbSbX6 (X=Cl, Br, I)

被引：14

作者：

Ou, Tianji ^{[1
]}

Jiang, Wei ^{[1
]}

Zhuang, Quan ^{[1
,2
]}

Yan, Huacai ^{[3
]}

Feng, Shuang ^{[1
]}

Sun, Yong ^{[1
,4
]}

Li, Peifang ^{[1
]}

Ma, Xinjun ^{[1
]}

机构：

[1] Inner Mongolia Minzu Univ, Coll Phys & Elect informat, Res Team Extreme Condit Phys, Tongliao 028000, Peoples R China

[2] Inner Mongolia Minzu Univ, Nano Innovat Inst NII, Coll Chem & Mat Sci, Inner Mongolia Key Lab Carbon Nanomat, Tongliao 028000, Peoples R China

[3] Peking Univ, Sch Mat Sci & Engn, Beijing 100871, Peoples R China

[4] Inner Mongolia Univ Nationalities, Inst Condensed Matter Phys, Tongliao 028000, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2023年 / 665卷

基金：

中国国家自然科学基金;

关键词：

Double perovskite; Lead-free halides; GGA-PBE; Structural properties; Optoelectronic properties; DFT; SOLAR-CELLS; PERFORMANCE; DESIGN;

D O I：

10.1016/j.physb.2023.415050

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The lead-free halide double perovskite A2BIBIIX6 has excellent optoelectronic properties. A change in the chemical element at position X will affect the properties of the material due to the new resultant electronic structure. The physical properties of Cs2RbSbX6 (X = Cl, Br, I) have been studied with the aid of the firstprinciples. From the results of the energy band calculations, all three materials are direct band gap materials with band gap values of 4.19 eV, 3.58 eV and 2.99 eV, respectively, showing that modulate the band gap values can be achieved through the substitution of the X site elements. Similarly, we also investigated the unreported optical properties of Cs2RbSbX6 (X = Cl, Br, I) by calculating the optical absorption coefficient, refractive index, reflectance, extinction coefficient, energy loss spectrum, and photoconductivity, respectively. Analysis of optical properties revealed that substitution of X site elements resulted in corresponding changes in the optical properties of the materials.

引用

页数：7

共 33 条

[1] First-principles investigation of structural, elastic, thermodynamic, electronic and optical properties of lead-free double perovskites halides: Cs2LiYX6 (X = Br, I) [J].